MMsINC Database Search


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MMsINC code: MMs02886634

Type: Neutral
Formula: C₁₁H₁₁N₅O

SMILES:

ONc1nc2c(n1C)ccc1ncc(nc12)C

InChI:

InChI=1/C11H11N5O/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(15-17)16(8)2/h3-5,17H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7773 kcal/mol

Physical Properties
Molecular Weight: 229.243 g/mol	logS: -1.43719	SlogP: 1.98522	Reactive groups: 0

Topological Properties
Globularity: 0.0112625	Sterimol/B1: 2.51213	Sterimol/B2: 2.5134	Sterimol/B3: 3.57658
Sterimol/B4: 6.66257	Sterimol/L: 12.7157

Surface and Volume Properties
Accessible surface: 434.275	Positive charged surface: 303.473	Negative charged surface: 130.801	Volume: 211
Hydrophobic surface: 278.616	Hydrophilic surface: 155.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.